3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1,3-dihydroxypropan-2-yl)propanamide

• ChemBase ID: 731659
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NC(CO)CO)Cc1ccccc1
• Canonical SMILES: OCC(NC(=O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)CO
• InChI: InChI=1S/C22H26N2O4/c1-24-19-10-6-5-9-18(19)22(21(24)28,13-16-7-3-2-4-8-16)12-11-20(27)23-17(14-25)15-26/h2-10,17,25-26H,11-15H2,1H3,(H,23,27)
• InChIKey: ZPUCFYCKSUYLIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1,3-dihydroxypropan-2-yl)propanamide
• IUPAC Traditional name: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(1,3-dihydroxypropan-2-yl)propanamide
• Synonyms: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-hydroxy-1-(hydroxymethyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.582154
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2786815
• LogD (pH = 7.4): 1.2786813
• Log P: 1.2786815
• Molar Refractivity: 106.3134 cm^3
• Polarizability: 41.251965 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.82
• LOG S: -3.54
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 8